CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04024_p0 (4322)

Formula C₁₃H₁₉N₇O₅

MW 353.34

InChIKey ITDKSTILAWHDJI-ZQWNFEKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.85

logP -1.8641

PSA 194.66

MR 82.8039

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.49495

PM7_Total_Energy_ev -4632.4577

PM7_Electronic_Energy_ev -35512.627

PM7_Dipole_Debye 1.19347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 341.06

PM7_COSMO_Volue_cubic_ang 392.07

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.7544360668141077

OPENEYE_Name (2~{S})-2-amino-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-hydroxy-propanamide

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)NC(=O)C(CO)N)O

Canonical_SMILES OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N

InChI 1/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/f/h19H,15H2

InChI_3D 1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1

AuxInfo 1/1/N:12,11,1,2,13,9,7,3,8,5,4,6,10,19,18,15,14,16,20,17,25,24,23,21,22/F:m/rA:44cCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6s7;d6;s9s10;s8;s11;s12;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s23;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3479,-6.3902,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;2.7294,-8.2921,0;3.0387,-7.3411,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.9897,-7.6504,0;2.679,-5.6469,0;4.3261,-6.1825,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.4202,-9.2431,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.2049,-8.4467,0;2.2539,-8.1375,0;2.5632,-7.1865,0;-.433,1.25,0;.433,1.25,0;4.3613,-7.3159,0;4.0935,-8.1395,0;2.1899,-5.7507,0;.241,-4.2073,0;6.0529,-1.1821,0;2.7547,-9.6148,0;

Duplicates DB04024_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p0.sdf

Formula	C₁₃H₁₉N₇O₅
MW	353.34
InChIKey	ITDKSTILAWHDJI-ZQWNFEKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.85
logP	-1.8641
PSA	194.66
MR	82.8039
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.49495
PM7_Total_Energy_ev	-4632.4577
PM7_Electronic_Energy_ev	-35512.627
PM7_Dipole_Debye	1.19347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	341.06
PM7_COSMO_Volue_cubic_ang	392.07
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.7544360668141077
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-hydroxy-propanamide
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)NC(=O)C(CO)N)O
Canonical_SMILES	OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N
InChI	1/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/f/h19H,15H2
InChI_3D	1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1
AuxInfo	1/1/N:12,11,1,2,13,9,7,3,8,5,4,6,10,19,18,15,14,16,20,17,25,24,23,21,22/F:m/rA:44cCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6s7;d6;s9s10;s8;s11;s12;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s23;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3479,-6.3902,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;2.7294,-8.2921,0;3.0387,-7.3411,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.9897,-7.6504,0;2.679,-5.6469,0;4.3261,-6.1825,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;2.4202,-9.2431,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.2049,-8.4467,0;2.2539,-8.1375,0;2.5632,-7.1865,0;-.433,1.25,0;.433,1.25,0;4.3613,-7.3159,0;4.0935,-8.1395,0;2.1899,-5.7507,0;.241,-4.2073,0;6.0529,-1.1821,0;2.7547,-9.6148,0;
Duplicates	DB04024_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p0.sdf